GENERAL INFO

Title: 000279109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18Cl3N
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2320.62478010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0118 -4.6886 4.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3524 -200.3380 -169.4924 0.0517 0.0383 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -2320.62480062 Eh
Zero-point correction 0.338545 Eh
Thermal correction to Energy 0.363401 Eh
Thermal correction to Enthalpy 0.364346 Eh
Thermal correction to Gibbs Free Energy 0.279190 Eh
Sum of electronic and zero-point Energies -2320.286256 Eh
Sum of electronic and thermal Energies -2320.261399 Eh
Sum of electronic and thermal Enthalpies -2320.260455 Eh
Sum of electronic and thermal Free Energies -2320.345611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0181 -0.0029 4.6886 4.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3141 -200.3742 -168.7811 0.0420 -0.0421 -0.0734

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